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Title: Materials Data on W17O47 by Materials Project

Abstract

W17O47 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are nine inequivalent W+5.53+ sites. In the first W+5.53+ site, W+5.53+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing WO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.96–2.18 Å. In the second W+5.53+ site, W+5.53+ is bonded to five O2- atoms to form corner-sharing WO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.87–2.03 Å. In the third W+5.53+ site, W+5.53+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of W–O bond distances ranging from 1.85–2.14 Å. In the fourth W+5.53+ site, W+5.53+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing WO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.93–2.11 Å. In the fifth W+5.53+ site, W+5.53+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.89–2.10 Å. In the sixth W+5.53+ site, W+5.53+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of W–O bond distancesmore » ranging from 1.88–2.14 Å. In the seventh W+5.53+ site, W+5.53+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.73–2.35 Å. In the eighth W+5.53+ site, W+5.53+ is bonded to five O2- atoms to form corner-sharing WO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.75–2.03 Å. In the ninth W+5.53+ site, W+5.53+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of W–O bond distances ranging from 1.89–2.06 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.53+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one W+5.53+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one W+5.53+ and one O2- atom. The O–O bond length is 1.36 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one W+5.53+ and three O2- atoms. There is one shorter (1.43 Å) and two longer (1.97 Å) O–O bond length. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.53+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to two W+5.53+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three W+5.53+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.53+ atoms. In the ninth O2- site, O2- is bonded in a single-bond geometry to one W+5.53+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two W+5.53+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three W+5.53+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.53+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent O2- atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two W+5.53+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent O2- atoms. Both O–O bond lengths are 1.92 Å. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three W+5.53+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.53+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.53+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to three O2- atoms. In the twentieth O2- site, O2- is bonded in an L-shaped geometry to one W+5.53+ and one O2- atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.53+ atoms. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to three W+5.53+ atoms. In the twenty-third O2- site, O2- is bonded in a water-like geometry to two W+5.53+ atoms. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.53+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1179617
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; W17O47; O-W
OSTI Identifier:
1666532
DOI:
https://doi.org/10.17188/1666532

Citation Formats

The Materials Project. Materials Data on W17O47 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1666532.
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The Materials Project. Materials Data on W17O47 by Materials Project. United States. doi:https://doi.org/10.17188/1666532
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The Materials Project. 2020. "Materials Data on W17O47 by Materials Project". United States. doi:https://doi.org/10.17188/1666532. https://www.osti.gov/servlets/purl/1666532. Pub date:Wed Apr 29 00:00:00 EDT 2020
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@article{osti_1666532,
title = {Materials Data on W17O47 by Materials Project},
author = {The Materials Project},
abstractNote = {W17O47 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are nine inequivalent W+5.53+ sites. In the first W+5.53+ site, W+5.53+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing WO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.96–2.18 Å. In the second W+5.53+ site, W+5.53+ is bonded to five O2- atoms to form corner-sharing WO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.87–2.03 Å. In the third W+5.53+ site, W+5.53+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of W–O bond distances ranging from 1.85–2.14 Å. In the fourth W+5.53+ site, W+5.53+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing WO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.93–2.11 Å. In the fifth W+5.53+ site, W+5.53+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.89–2.10 Å. In the sixth W+5.53+ site, W+5.53+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.88–2.14 Å. In the seventh W+5.53+ site, W+5.53+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.73–2.35 Å. In the eighth W+5.53+ site, W+5.53+ is bonded to five O2- atoms to form corner-sharing WO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.75–2.03 Å. In the ninth W+5.53+ site, W+5.53+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of W–O bond distances ranging from 1.89–2.06 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.53+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one W+5.53+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one W+5.53+ and one O2- atom. The O–O bond length is 1.36 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one W+5.53+ and three O2- atoms. There is one shorter (1.43 Å) and two longer (1.97 Å) O–O bond length. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.53+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to two W+5.53+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three W+5.53+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.53+ atoms. In the ninth O2- site, O2- is bonded in a single-bond geometry to one W+5.53+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two W+5.53+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three W+5.53+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.53+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent O2- atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two W+5.53+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent O2- atoms. Both O–O bond lengths are 1.92 Å. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three W+5.53+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.53+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.53+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to three O2- atoms. In the twentieth O2- site, O2- is bonded in an L-shaped geometry to one W+5.53+ and one O2- atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.53+ atoms. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to three W+5.53+ atoms. In the twenty-third O2- site, O2- is bonded in a water-like geometry to two W+5.53+ atoms. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.53+ atoms.},
doi = {10.17188/1666532},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}
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DOI: https://doi.org/10.17188/1666532
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